Structure Database (LMSD)

Common Name
Millettocalyxin C
Systematic Name
2-(2,5-Dimethoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110009
Formula
C19H14O5
Exact Mass
Calculate m/z
322.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
DLYWGMBSOSDGOR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H14O5/c1-21-11-3-5-16(22-2)14(9-11)18-10-15(20)12-4-6-17-13(7-8-23-17)19(12)24-18/h3-10H,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(OC)C=CC=3OC)OC=1C1C=COC=1C=C2

Other Databases

CHEBI ID
186937
METABOLOMICS ID
FL3F18NF0002
PubChem CID
11045499

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 264.41
Topological Polar Surface Area 61.81
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.12
Molar Refractivity 90.90

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Updated at
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